MMsINC Database Search


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MMsINC code: MMs00830426

Type: Neutral
Formula: C₁₅H₁₇N₃O₃S

SMILES:

S(=O)(=O)(N)c1ccc(NC(=O)c2ccc(N(C)C)cc2)cc1

InChI:

InChI=1/C15H17N3O3S/c1-18(2)13-7-3-11(4-8-13)15(19)17-12-5-9-14(10-6-12)22(16,20)21/h3-10H,1-2H3,(H,17,19)(H2,16,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2441 kcal/mol

Physical Properties
Molecular Weight: 319.385 g/mol	logS: -3.50889	SlogP: 1.6523	Reactive groups: 0

Topological Properties
Globularity: 0.0174918	Sterimol/B1: 2.97514	Sterimol/B2: 3.09462	Sterimol/B3: 3.16184
Sterimol/B4: 4.69656	Sterimol/L: 18.65

Surface and Volume Properties
Accessible surface: 556.582	Positive charged surface: 342.64	Negative charged surface: 213.943	Volume: 287
Hydrophobic surface: 388.153	Hydrophilic surface: 168.429

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00830427
CHEMDIV-ZINC00067903